2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 217286
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H25NO6/c1-22(2)12-18(25)21-17(24)10-16(11-19(21)29-22)28-13-20(26)23-9-8-14-4-6-15(27-3)7-5-14/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,23,26)
• InChIKey: HFMFAKFFMCRLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164273196
• PubChem CID: 8016663

CALCULATED PROPERTIES

• Acid pKa: 9.876399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9476407
• LogD (pH = 7.4): 2.9462228
• Log P: 2.9476588
• Molar Refractivity: 107.1997 cm^3
• Polarizability: 41.53283 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds